4-(2-nitrophenyl)butan-2-one

• ChemBase ID: 279442
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: [N+](=O)(c1c(CCC(=O)C)cccc1)[O-]
• Canonical SMILES: CC(=O)CCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO3/c1-8(12)6-7-9-4-2-3-5-10(9)11(13)14/h2-5H,6-7H2,1H3
• InChIKey: ZVNWPIWCTWRCHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitrophenyl)butan-2-one
• IUPAC Traditional name: 4-(2-nitrophenyl)butan-2-one
• Synonyms: 4-(2-nitrophenyl)butan-2-one

Database IDs

• MDL Number: MFCD11655150
• PubChem SID: 164335352
• PubChem CID: 19764078

CALCULATED PROPERTIES

• Acid pKa: 19.391718
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3251724
• LogD (pH = 7.4): 2.3251724
• Log P: 2.3251724
• Molar Refractivity: 52.8424 cm^3
• Polarizability: 19.642992 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%